Synthetic heme-peroxidases: new insights into MC6*a structure

This dataset refers to the following publication, currently under review: Synthetic heme-peroxidases: new insights into MC6*a structure Marco Chino, Corinne Cerrone, Fabio Pirro, Maria De Fenza, Serhiy Demeshko, Ornella Maglio,* Franc Meyer and Angela Lombardi* It contains the configuration, run, and analysis files regarding the REM/RMD calculations. These calculations were performed starting from the NMR solution structures of the two regioisomers of CoMC6*a obtained from annealing (CYANA). Topology files for synthetic residues and deuteroporphyrin IX are contained within the two respective folders.